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2-[2-[2,12-dihydroxy-4,4,10,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 1dc96b88-3be3-40c8-82d1-007e1052cfd2
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins > Cucurbitacin glycosides
IUPAC Name 2-[2-[2,12-dihydroxy-4,4,10,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES (Canonical) CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)C
SMILES (Isomeric) CC(=CCCC(C)(C1CCC2(C1(C(CC3C2CCC4C3(CC(C(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(CO6)O)O)O)O)O)O)O)C)O)C)C)OC7C(C(C(C(O7)CO)O)O)O)C
InChI InChI=1S/C47H80O18/c1-21(2)10-9-14-46(7,65-42-38(59)34(55)32(53)26(18-48)62-42)29-13-15-45(6)22-11-12-28-43(3,4)39(24(49)17-44(28,5)23(22)16-30(51)47(29,45)8)64-41-37(58)35(56)33(54)27(63-41)20-61-40-36(57)31(52)25(50)19-60-40/h10,22-42,48-59H,9,11-20H2,1-8H3
InChI Key JVRODEZXLVIABI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H80O18
Molecular Weight 933.10 g/mol
Exact Mass 932.53446570 g/mol
Topological Polar Surface Area (TPSA) 298.00 Ų
XlogP 1.00
Atomic LogP (AlogP) -0.42
H-Bond Acceptor 18
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[2-[2,12-dihydroxy-4,4,10,13,14-pentamethyl-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,3,5,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6877 68.77%
Caco-2 - 0.8962 89.62%
Blood Brain Barrier - 0.5500 55.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.7251 72.51%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8391 83.91%
OATP1B3 inhibitior + 0.8189 81.89%
MATE1 inhibitior - 0.9612 96.12%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7656 76.56%
P-glycoprotein inhibitior + 0.7569 75.69%
P-glycoprotein substrate + 0.5674 56.74%
CYP3A4 substrate + 0.7360 73.60%
CYP2C9 substrate - 0.8025 80.25%
CYP2D6 substrate - 0.8264 82.64%
CYP3A4 inhibition - 0.9502 95.02%
CYP2C9 inhibition - 0.8671 86.71%
CYP2C19 inhibition - 0.9036 90.36%
CYP2D6 inhibition - 0.9380 93.80%
CYP1A2 inhibition - 0.9057 90.57%
CYP2C8 inhibition + 0.7257 72.57%
CYP inhibitory promiscuity - 0.9413 94.13%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6474 64.74%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9059 90.59%
Skin irritation - 0.5956 59.56%
Skin corrosion - 0.9488 94.88%
Ames mutagenesis - 0.5624 56.24%
Human Ether-a-go-go-Related Gene inhibition + 0.8003 80.03%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5384 53.84%
skin sensitisation - 0.8991 89.91%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.8719 87.19%
Acute Oral Toxicity (c) I 0.5677 56.77%
Estrogen receptor binding + 0.7881 78.81%
Androgen receptor binding + 0.7468 74.68%
Thyroid receptor binding - 0.5191 51.91%
Glucocorticoid receptor binding + 0.7122 71.22%
Aromatase binding + 0.6502 65.02%
PPAR gamma + 0.7849 78.49%
Honey bee toxicity - 0.5944 59.44%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5200 52.00%
Fish aquatic toxicity + 0.9172 91.72%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.28% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.06% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.98% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 94.44% 95.93%
CHEMBL218 P21554 Cannabinoid CB1 receptor 94.13% 96.61%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 93.03% 95.50%
CHEMBL206 P03372 Estrogen receptor alpha 92.79% 97.64%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.41% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.91% 96.09%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 90.87% 91.24%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 90.86% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.54% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.16% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 89.81% 97.36%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.18% 96.77%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.06% 85.14%
CHEMBL1937 Q92769 Histone deacetylase 2 87.25% 94.75%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.03% 97.14%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.48% 86.33%
CHEMBL4618 P09960 Leukotriene A4 hydrolase 86.40% 97.86%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 85.89% 95.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.66% 96.90%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.75% 91.03%
CHEMBL2996 Q05655 Protein kinase C delta 84.67% 97.79%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 84.60% 92.86%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.50% 97.53%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.88% 93.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.86% 92.94%
CHEMBL228 P31645 Serotonin transporter 83.55% 95.51%
CHEMBL233 P35372 Mu opioid receptor 83.24% 97.93%
CHEMBL259 P32245 Melanocortin receptor 4 82.88% 95.38%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 82.86% 82.50%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.78% 100.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.36% 92.62%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.29% 89.50%
CHEMBL5555 O00767 Acyl-CoA desaturase 82.22% 97.50%
CHEMBL1914 P06276 Butyrylcholinesterase 82.16% 95.00%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 81.26% 100.00%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.89% 92.50%
CHEMBL220 P22303 Acetylcholinesterase 80.86% 94.45%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.81% 95.83%
CHEMBL5028 O14672 ADAM10 80.25% 97.50%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Abies magnifica
Gynostemma pentaphyllum

Cross-Links

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PubChem 163027090
LOTUS LTS0090746
wikiData Q105000953